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BDBM50584838

E3L061664
Internal ID: BDB061664
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB061664/BDB061664.sdf
Basic Properties
Compound ID
E3L061664
Internal ID
BDB061664
Molecular formula
C30H34N6O7S2
Molecular weight
654.771000
Exact mass
654.193039
XLogP
0.7997
TPSA
181.7700
HBA / HBD
10 / 3
Rotatable bonds
6
Heavy atoms / rings
45 / 4
Activity summary
Kd unknown 7500.00000000 nM
1 activity record(s) imported
InChIKey
JQJGMUYCIHEJOT-ZLNRFVROSA-N
SMILES
Cc1cc(=O)[nH]c(SCC(=O)N2CCC[C@H]2C(=O)N[C@@H]2COC(=O)c3ccccc3CSC[C@H](C(=O)N(C)C)NC2=O)c1C#N
Aliases
BDBM50584838 (preferred) BDBM50584838 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50584838 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584838 Open - 10.1021/acs.jmedchem.1c01975 PMID: 35108001
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(=O)[nH]c(SCC(=O)N2CCC[C@H]2C(=O)N[C@@H]2COC(=O)c3ccccc3CSC[C@H](C(=O)N(C)C)NC2=O)c1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061664/BDB061664.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061664/BDB061664.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061664/BDB061664.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061664/BDB061664.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061664/BDB061664.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50584838 Kd 7500 nM Low DOI: 10.1021/acs.jmedchem.1c01975
PMID: 35108001 		1